CID 135402745

Thio-dabo 3cc

Structural Information

Molecular Formula
C18H22N2OS
SMILES
CCC(C1=CC=CC=C1)C2=CC(=O)NC(=N2)SC3CCCC3
InChI
InChI=1S/C18H22N2OS/c1-2-15(13-8-4-3-5-9-13)16-12-17(21)20-18(19-16)22-14-10-6-7-11-14/h3-5,8-9,12,14-15H,2,6-7,10-11H2,1H3,(H,19,20,21)
InChIKey
PLHYYYWOVPEETM-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

314.1453 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15258 173.8
[M+Na]+ 337.13452 180.0
[M-H]- 313.13802 179.3
[M+NH4]+ 332.17912 187.1
[M+K]+ 353.10846 173.7
[M+H-H2O]+ 297.14256 165.1
[M+HCOO]- 359.14350 186.7
[M+CH3COO]- 373.15915 183.4
[M+Na-2H]- 335.11997 171.7
[M]+ 314.14475 172.3
[M]- 314.14585 172.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.